(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

C13H13BrN2OS — CID 114896311

IUPAC(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCC2)sc2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2OS/c14-8-3-4-10-9(7-8)11(15)12(18-10)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,15H2
InChIKeyHUXCHDPVUBFFRO-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.48
Rot. Bonds1

About (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone

(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 114896311) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID114896311
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCC2)sc2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2OS/c14-8-3-4-10-9(7-8)11(15)12(18-10)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,15H2
InChIKeyHUXCHDPVUBFFRO-UHFFFAOYSA-N
XLogP3.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 114896329
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 114896382
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 114896664
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 114907715

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone (CID 114896311) is (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is Nc1c(C(=O)N2CCCC2)sc2ccc(Br)cc12.
What is the InChIKey of (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is HUXCHDPVUBFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-8-3-4-10-9(7-8)11(15)12(18-10)13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,15H2.
What are the key properties of (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone?
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 325.23 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 114896311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).